3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
5.8667 -1.1783 -1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6503 -2.2091 1.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 -3.1128 -0.8142 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5337 -1.8430 -0.3509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 2.2602 0.1090 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8477 -0.6069 0.3111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6209 0.1911 0.1153 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9064 1.6564 -0.2693 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1391 -0.1270 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 0.8781 0.5582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5772 -0.7674 -0.6203 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9352 2.6106 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3632 2.0190 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0482 -0.3800 -0.4017 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3141 1.0922 -0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2296 0.6112 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 3.2529 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1888 1.5825 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8274 3.0266 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3879 -2.1695 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4402 0.9287 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1983 -0.4435 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 1.3649 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2157 -1.3997 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 0.4182 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5151 -0.9423 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5081 -3.4925 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1956 -3.2206 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 0.0965 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7519 1.7682 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9118 -1.1429 0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 -0.1133 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 0.7995 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 -0.7745 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1470 3.6332 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 2.5859 1.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5544 1.9521 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 3.0555 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3638 -0.5811 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2253 1.2611 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 1.3416 -0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 4.2692 0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 3.2039 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8665 3.3744 -0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5482 3.6171 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3916 -1.4974 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7921 -0.9266 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9849 2.4223 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -2.4418 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8018 0.7564 -0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7463 -3.3873 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4769 -3.8458 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2054 -4.2071 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1225 -3.7934 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -3.5556 -1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8037 -3.4376 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 47 1 0 0 0 0
2 20 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,15S,18S,19S,20R)-18-hydroxy-6-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
4.2 InChl
InChI=1S/C22H28N2O4/c1-27-13-4-5-14-15-7-8-24-11-12-3-6-19(25)20(22(26)28-2)16(12)10-18(24)21(15)23-17(14)9-13/h4-5,9,12,16,18-20,23,25H,3,6-8,10-11H2,1-2H3/t12-,16-,18-,19+,20+/m1/s1
4.3 InChlKey
DBCVUIBEXPYXAJ-ZBTYEMKPSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)C3=C(N2)[C@H]4C[C@@H]5[C@H](CC[C@@H]([C@H]5C(=O)OC)O)CN4CC3
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
